tetronothiodin   Click here for help

GtoPdb Ligand ID: 910

Comment: Isolated from a culture broth of Streptomyces sp. NR0489 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 163.5
Molecular weight 570.23
XLogP 3.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC=CCC(C)C2C(SCC2C(=O)C2=C(OC3(C(CC=CC=CC1)C=C(C)C(C3)C)C2=O)O)C(=O)C(=O)O
Isomeric SMILES OC1C/C=C/CC(C)C2C(SCC2C(=O)C2=C(OC3(C(C/C=C/C=C/C1)C=C(C)C(C3)C)C2=O)O)C(=O)C(=O)O
InChI InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,38H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+
InChI Key RMYJUZDMOJDYES-SFYXYOTASA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
2-[(8Z,10E,15E)-13,26-dihydroxy-3,4,18-trimethyl-24,28-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0^{1,6}.0^{19,23}]octacosa-4,8,10,15,25-pentaen-20-yl]-2-oxoacetic acid
Database Links Click here for help
CAS Registry No. 139643-79-1 (source: Scifinder)
GtoPdb PubChem SID 135651252
PubChem CID 54695534
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UniChem Connectivity Search for chemical match using the InChIKey RMYJUZDMOJDYES-SFYXYOTASA-N